methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H26ClFN4O4S — CID 159725857

IUPACmethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CC3(CCC(C)=O)CC2CO3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H26ClFN4O4S/c1-14(32)5-6-25-10-16(12-35-25)31(13-25)11-19-20(24(33)34-2)21(17-4-3-15(27)9-18(17)26)30-22(29-19)23-28-7-8-36-23/h3-4,7-9,16,21H,5-6,10-13H2,1-2H3,(H,29,30)/t16?,21-,25?/m0/s1
InChIKeyNAPVEZGTJOHALX-MHVXWQKQSA-N
MW533.03 g/mol
LogP3.67
Rot. Bonds8

About methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 159725857) has the molecular formula C25H26ClFN4O4S and a molecular weight of 533.03 g/mol. Its IUPAC name is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID159725857
Molecular FormulaC25H26ClFN4O4S
Molecular Weight533.03 g/mol
Exact Mass532.13
IUPAC Namemethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CC3(CCC(C)=O)CC2CO3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C25H26ClFN4O4S/c1-14(32)5-6-25-10-16(12-35-25)31(13-25)11-19-20(24(33)34-2)21(17-4-3-15(27)9-18(17)26)30-22(29-19)23-28-7-8-36-23/h3-4,7-9,16,21H,5-6,10-13H2,1-2H3,(H,29,30)/t16?,21-,25?/m0/s1
InChIKeyNAPVEZGTJOHALX-MHVXWQKQSA-N
XLogP3.67
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3S)-3-(dihydroxymethyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 156568576
methyl 6-[(7-acetamido-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293654
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(3-oxobutyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163803755
methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293652
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid;methanesulfonic acid
CID 135325988
2-[(7R)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(7S)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 162051096
3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
CID 118409627
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310
methyl 6-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylate
CID 144745398
(8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
CID 137382796

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 159725857) is methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CC3(CCC(C)=O)CC2CO3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NAPVEZGTJOHALX-MHVXWQKQSA-N. The full InChI is InChI=1S/C25H26ClFN4O4S/c1-14(32)5-6-25-10-16(12-35-25)31(13-25)11-19-20(24(33)34-2)21(17-4-3-15(27)9-18(17)26)30-22(29-19)23-28-7-8-36-23/h3-4,7-9,16,21H,5-6,10-13H2,1-2H3,(H,29,30)/t16?,21-,25?/m0/s1.
What are the key properties of methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 533.03 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 159725857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).